ethyl 4-[[2-(azepan-1-ylcarbonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: ethyl 4-[[2-(azepan-1-ylcarbonyl)phenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[2-[1-azepanyl(oxo)methyl]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid ethyl ester IUPAC Name: ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[[2-(azepane-1-carbonyl)phenyl]thiocarbamoylamino]-4-keto-butyric acid ethyl ester Formula: C20H27N3O4S MolecularWeight: 405.51108

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCC(=O)NC(=S)NC1=CC=CC=C1C(=O)N2CCCCCC2

Isomeric SMILES

CCOC(=O)CCC(=O)NC(=S)NC1=CC=CC=C1C(=O)N2CCCCCC2

InChI

InChI=1S/C20H27N3O4S/c1-2-27-18(25)12-11-17(24)22-20(28)21-16-10-6-5-9-15(16)19(26)23-13-7-3-4-8-14-23/h5-6,9-10H,2-4,7-8,11-14H2,1H3,(H2,21,22,24,28)